Theory vs. simulation

[jelomuna]

Quantum-based materials calculations are primarily a simulation activity because they numerically solve fundamental quantum equations for specific atomic configurations using computational methods rather than deriving new analytical laws. The theory—the Schrödinger equation and quantum mechanics—already exists; the computational work simulates how real materials behave under those principles to predict properties.

Many people intuitively think the opposite because quantum mechanics sounds abstract and “theoretical,” so any work involving it is assumed to be theory rather than computation. Additionally, the heavy mathematics involved in simulations can appear like theoretical derivations, even though the goal is practical numerical prediction of real materials.

[Author]

Posts